• 한국진공학회:학술대회논문집
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• 한국진공학회 2011년도 제41회 하계 정기 학술대회 초록집
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• pp.107-107
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• 2011

Supramolecular structures of anthraquinone molecules on a metallic surface are studied using scanning tunneling microscope (STM) under ultrahigh-vacuum conditions. When we deposited anthraquinone molecules on Au(111) substrate, the molecules formed three different phases (Chevron type, tetragon type and disordered type) on the surface. Based on our STM measurements, we proposed models for the observed molecular structures. Chevrons are consisted of several molecular chains, which make well-ordered two-dimensional islands by some weak interrow interactions and we could observe tetragon structures which make array of (111) metallic surface. each molecular rows in the chevrons are stabilized by two parallel O-H hydrogen bonds and disordered structures are observed 1-dimensional phase with hydrogen bond. First-principles calculations based on density functional theory are performed to reproduce the proposed models. Distances and energy gains for each intermolecular bond are estimated. In this presentation, we explain possible origins of these molecular structures in terms of hydrogen bonds, Van der Waals interactions and molecule-substrate interactions.

• 대한화학회지
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• 제7권4호
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• pp.293-298
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• 1963

The crystal structure of ethylenediamine dihydrochloride has been determined by the two-dimensional Patterson methods and refined by two-dimensional Fourier syntheses. The unit cell dimensions are a = 4.44${\pm}$0.02, b = 6.88${\pm}$0.02, c = 9.97${\pm}$0.02 ${\AA}$, ${\beta}$ = 92${\pm}$$1^{\circ}$. The space group is $P2_1_{/c}$. The carbon and nitrogen atoms in the ethylenediamine itself lie on one plane and its structure has a trans-form with a centre of symmetry in it, and C-C distance of 1.54 ${\AA}$, C-N distance of 1.48${\AA}$ and C-C-N bond angle of $109.07^{\circ}$. The molecules are linked by N-H${\cdots}$Cl hydrogen bonds with distance of 3.14, 3.16 and 3.22 ${\AA}$ forming three dimensional network. The values of reliability factor for F(okl), F(hol) and F(hko) are 0.11, 0.10 and 0.09 respectively.

• 한국고분자학회:학술대회논문집
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• 한국고분자학회 2006년도 IUPAC International Symposium on Advanced Polymers for Emerging Technologies
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• pp.297-297
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• 2006

Recently columnar liquid crystals have been studied due to their possible application to organic conducting materials. Supramolecular columnar liquid crystals consist of mesogenic unit which can aggregate into discs that will make up the columns which associate to form a two-dimensional network. In this study, we prepared supramolecular columnar liquid crystals containing hydrogen bonding between carboxylic acid and, pyridine moieties. Thermal and structural properties of prepared complexe were investigated, and it exhibited hexagonal columnar structure ($Col_{h}$) at room temperature.

• 한국자기공명학회논문지
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• 제5권2호
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• pp.130-137
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• 2001

Backbone dynamics of the catalytic residues in free and steroid-bound $\Delta$$^{5}$ -3- ketosteroid isomerase from Pseudomonas testosteroni has been examined by $^{15}$ N relaxation measurements. The relaxation data were analyzed using the model-free formalism to extract the model-free parameters (S$^2$, $\tau$$_{e}$, and R$_{ex}$). Tyr-34 and Asp-99 exhibit enhanced high-frequency (pico- to nanosecond) internal motions in the free enzyme, which are restricted upon ligand binding, while Asp-38 experiences severe restriction of the internal motions in the fee enzyme, suggesting that Tyr-14 and Asp-99 are more actively involved in the ligand binding than Asp-38. The results also indicate that the H-bond network in the catalytic cavity might be slightly strengthened upon ligand binding, which may have some implications on the enzyme mechanism.he enzyme mechanism.m.

• Bulletin of the Korean Chemical Society
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• 제3권1호
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• pp.9-13
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• 1982

Sulfametrole, $C_9H_{10}N_4O_3S_2$, crystallizes in the monoclinic system, space group $P2_1/n$ , with a = 8.145(2), b = 16.505(4), c = 9.637(1)${\AA},{\beta}=103.72(1)^{\circ},D_m=1.52gcm^{-3}$,Z=4.Intensities for 3594(2143 observed) unique reflections were measured on a four-circle diffractometer with Mo $K{\alpha}$ radiation $({\lambda}=0.71069{\AA})$. The structure was solved by direct method and refined by full-matrix least squares to a final R of 0.070. The geometrical features of the thiadiazole ring indicate some ${pi}$-electron delocalization inside the ring. The least squares planes defined by the benzene and thiadiazole rings are nearly perpendicular to each other(dihedral angle; $93.9^{\circ}$ ). All the potential hydrogen-bond donor atoms in the molecule, N(1) and N(2), are included in the hydrogen bonding. The molecules through hydrogen bonding form three dimensional network.

• Bulletin of the Korean Chemical Society
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• 제5권4호
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• pp.158-162
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• 1984

The crystal structure of chloramphenicol base, $C_9H_{l2}N_2O_4$, the deacylated base of antibiotic chloramphenicol, has been determined by X-ray diffraction techniques using diffractometer data obtained by the ${\omega}-2{\theta}$ scan technique with CuK${\alpha}$ radiation from a crystal with space group symmetry $P2_12_12_1$ and unit cell parameters a = 22.322(6), b = 7.535(6), c = 5.781(5) ${\AA}$. The structure was solved by direct methods and refined by full-matrix least-squares to a final R = 0.051 for the 573 observed reflections. The overall conformation of the base is quite different from those of the chloramphenicol congeners which are similar despite the presence of many rotatable single bonds. The propane chain in the base is bent with respect to the phenyl ring, while it is extended in the chloramphenicol congeners. There is no intramolecular hydrogen bond between the hydroxyl groups of the propanediol moiety. All of the molecules in the crystal lattice are connected by a three-dimensional hydrogen bonding network.

• Journal of Ginseng Research
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• 제44권5호
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• pp.690-696
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• 2020

Background: As the main metabolites of ginsenosides, 20(S, R)-protopanaxadiol [PPD(S, R)] and 20(S, R)-protopanaxatriol [PPT(S, R)] are the structural basis response to a series of pharmacological effects of their parent components. Although the estrogenicity of several ginsenosides has been confirmed, however, the underlying mechanisms of their estrogenic effects are still largely unclear. In this work, PPD(S, R) and PPT(S, R) were assessed for their ability to bind and activate human estrogen receptor α (hERα) by a combination of in vitro and in silico analysis. Methods: The recombinant hERα ligand-binding domain (hERα-LBD) was expressed in E. coli strain. The direct binding interactions of ginsenosides with hERα-LBD and their ERα agonistic potency were investigated by fluorescence polarization and reporter gene assays, respectively. Then, molecular dynamics simulations were carried out to simulate the binding modes between ginsenosides and hERα-LBD to reveal the structural basis for their agonist activities toward receptor. Results: Fluorescence polarization assay revealed that PPD(S, R) and PPT(S, R) could bind to hERα-LBD with moderate affinities. In the dual luciferase reporter assay using transiently transfected MCF-7 cells, PPD(S, R) and PPT(S, R) acted as agonists of hERα. Molecular docking results showed that these ginsenosides adopted an agonist conformation in the flexible hydrophobic ligand-binding pocket. The stereostructure of C-20 hydroxyl group and the presence of C-6 hydroxyl group exerted significant influence on the hydrogen bond network and steric hindrance, respectively. Conclusion: This work may provide insight into the chemical and pharmacological screening of novel therapeutic agents from ginsenosides.

• 대한화학회지
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• 제9권3호
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• pp.128-133
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• 1965

Hydrazonium diphosphate 結晶은 單斜晶係에 屬하여 單位格子는 $a=4.52{\pm}0.02, b=8.06{\pm}0.03, c=10.74{\pm}0.03 {\AA}$ 및 ${\beta}=100{\pm}0.5^{\circ}$이다. 單位格子속에는 2個의 化學單位가 들어있으며 空間群은 $P2_1/C$이다. 이 物質의 結晶構造를 Flourier 合成法과 Patterson 合成法에 依하여 決定하였다. $PO_4^{+++}$ 이온은 大略 regular 한 正四面體를 이루고 있으며 P-O 距離의 平均値는 $1.55{\AA}$이다. $N_2H_6^{++}$ 이온에서 N-N 距離는 $1.40{\AA}$이며 이값은 $N_2H_6SO_4$結晶에서의 값과 一致한다. 한 分子內에는 對稱의 中心이 있으며 各 N 原子는 2.62, 2.79 및 $2.89{\AA}$의 距離를 갖인 N…O型 水素結合을 이루고 있다. 또 다른 $PO_4^{+++}$이온 間에는 $2.63{\AA}$의 距離를 가진 한個의 O…O 水素結合을 이루고 있다. 이 物質의 構造는 上記한 N…O 및 O…O水素結合으로 三次元的 network를 이루고 있다.

• 대한화학회지
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• 제47권2호
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• pp.104-108
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• 2003

$[Cu(L)]Cl_2{\cdot}2H_2O(L=3,14-dimethyl-2,6,13,17-tetraazatricyclo[14,4,0^{1.18},0^{7.12}]docosane)$과 2,5-pyridinedicarboxylate(pdc)의 반응으로부터 $[Cu(L)(H_2O)](pdc){\cdot}6H_2O(1)$가 합성되었다. 화합물 1의 구조가 X-ray 회절법 및 분광학적 방법으로 규명되었다. 중심 copper 원자는 거대고리 리간드로부터 4개의 이차 아민과 축방향 위치의 물분자로 결합된 약간 일그러진 사각뿔 구조를 갖는다. 또한 분자간 수소결합은 삼차원의 분자구조를 형성한다.

• 한국세라믹학회지
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• 제41권9호
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• pp.696-702
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• 2004

찰코지나이드 유리에 첨가된 희토류 원소의 4f 전자 궤도를 구성하는 여기 상태 에너지 준위의 수명은 기지 재료의 단거리 구조 변화뿐만 아니라 중거리 구조 변화에도 매우 민감하다 Pr$^{3+}$ 이온을 첨가한 다양한 조성의 Ge-Sb-Se 계열 찰코지나이드 샘플을 대상으로 Pr$^{3+}$ ($^3$F$_3$, $^3$F$_4$)\$\longrightarrow$$^3$H$_4$천이로부터 발생하는 1.6$\mu\textrm{m}$ 형광의 수명을 측정한 결과, 해당 형광 수명은 mean coordination number가 -2.67이 되는 조성에서 최대 값을 나타내었다. 이는 유리의 구조가 2차원 구조에서 3차원 구조로 전환됨에 따라 희토류 이온의 분포도가 변화하기 때문이며 소위 topological structure 모델과 chemically ordered network모델로써 공유 결합성이 강한 찰코지나이드 유리에 첨가된 희토류 이온의 발광 특성에 대한 해석이 가능하였다. 이러한 결과는 희토류 원소의 분포 및 형광 수명을 단지 찰코지나이드 재료의 성분비만으로 예측할 수 있다는 새로운 관점이 타당함을 의미한다